ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate

C22H28O5 — CID 11675147

IUPACethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(c1ccc(C)cc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C22H28O5/c1-5-24-21(23)17(4)19-10-12-22(13-11-19)25-14-20(26-27-22)16(3)18-8-6-15(2)7-9-18/h6-9,20H,3,5,10-14H2,1-2,4H3/b19-17-
InChIKeyNZERRMWWKQYZKA-ZPHPHTNESA-N
MW372.46 g/mol
LogP4.51
Rot. Bonds4

About ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate

ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (PubChem CID 11675147) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
PubChem CID11675147
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Nameethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(c1ccc(C)cc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C22H28O5/c1-5-24-21(23)17(4)19-10-12-22(13-11-19)25-14-20(26-27-22)16(3)18-8-6-15(2)7-9-18/h6-9,20H,3,5,10-14H2,1-2,4H3/b19-17-
InChIKeyNZERRMWWKQYZKA-ZPHPHTNESA-N
XLogP4.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The IUPAC name of ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (CID 11675147) is ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.
What is the SMILES notation for ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The canonical SMILES for ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate is C=C(c1ccc(C)cc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The InChIKey is NZERRMWWKQYZKA-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H28O5/c1-5-24-21(23)17(4)19-10-12-22(13-11-19)25-14-20(26-27-22)16(3)18-8-6-15(2)7-9-18/h6-9,20H,3,5,10-14H2,1-2,4H3/b19-17-.
What are the key properties of ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate has a molecular weight of 372.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate is sourced from PubChem (CID 11675147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).